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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Jul-2021 | Ta04O12_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -5.63759485; Eh | |||
 | 18-Feb-2021 | /p_Isopropyltoluene tBuOH | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -233.676729747; Eh | |||
| 27-Jul-2021 | Ta10O28_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -13.29731154; Eh | |||
| 27-Jul-2021 | Ta9O27_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -12.79179678; Eh | |||
| 27-Jul-2021 | TaO5_4H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -2.46440900; Eh | |||
| 27-Jul-2021 | TaO3_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -1.29054807; Eh | |||
| 27-Jul-2021 | TaO4_3H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -1.92701329; Eh | |||
| 27-Jul-2021 | TaO5_3H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -2.45405641; Eh | |||
| 27-Jul-2021 | TaO5_5H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -2.45975319; Eh | |||
| 27-Jul-2021 | TaO3_3H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -1.21195659; Eh |
Results 57401-57410 of 104126 (Search time: 0.033 seconds).
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Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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